3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one

C16H13N3O4 — CID 973524

IUPAC3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4/c20-16-12-5-1-2-6-13(12)17-11-18(16)9-10-23-15-8-4-3-7-14(15)19(21)22/h1-8,11H,9-10H2
InChIKeyBXYRKIPKEIWXTI-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.38
Rot. Bonds5

About 3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one

3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one (PubChem CID 973524) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one
PubChem CID973524
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4/c20-16-12-5-1-2-6-13(12)17-11-18(16)9-10-23-15-8-4-3-7-14(15)19(21)22/h1-8,11H,9-10H2
InChIKeyBXYRKIPKEIWXTI-UHFFFAOYSA-N
XLogP2.38
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one?
The IUPAC name of 3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one (CID 973524) is 3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one is O=c1c2ccccc2ncn1CCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one?
The InChIKey is BXYRKIPKEIWXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c20-16-12-5-1-2-6-13(12)17-11-18(16)9-10-23-15-8-4-3-7-14(15)19(21)22/h1-8,11H,9-10H2.
What are the key properties of 3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one?
3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one has a molecular weight of 311.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-nitrophenoxy)ethyl]quinazolin-4-one is sourced from PubChem (CID 973524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).